(3aR,6aR)-2-cyclopropanecarbonyl-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 534657
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: [C@]12(C(=O)N(CCCn3nccc3)C)CN(C(=O)C3CC3)C[C@H]1CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)N(CCCn1cccn1)C)C1CC1
• InChI: InChI=1S/C18H27N5O2/c1-21(7-3-9-23-8-2-6-20-23)17(25)18-12-19-10-15(18)11-22(13-18)16(24)14-4-5-14/h2,6,8,14-15,19H,3-5,7,9-13H2,1H3/t15-,18-/m1/s1
• InChIKey: APGQOTCTJIZJIV-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopropanecarbonyl-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-cyclopropanecarbonyl-N-methyl-N-[3-(pyrazol-1-yl)propyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.23289
• LogD (pH = 7.4): -3.8273656
• Log P: -0.9993706
• Molar Refractivity: 105.5068 cm^3
• Polarizability: 36.54038 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.37
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6